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PUBCHEM-ZINC05820971

 MMsINC code: MMs03399998
Type: Neutral
Formula: C22H39O3P
SMILES:   P(OCC(CCCCC)C)(OCC(CCCCC)C)(=O)c1ccccc1
InChI:   InChI=1/C22H39O3P/c1-5-7-10-14-20(3)18-24-26(23,22-16-12-9-13-17-22)25-19-21(4)15-11-8-6-2/h9,12-13,16-17,20-21H,5-8,10-11,14-15,18-19H2,1-4H3/t20-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=38.5313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.525 g/mol  logS: -7.0185  SlogP: 5.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527422  Sterimol/B1: 2.07615  Sterimol/B2: 3.25641  Sterimol/B3: 4.47088
  Sterimol/B4: 14.8024  Sterimol/L: 18.1426 
 
 Surface and Volume Properties
  Accessible surface: 782.529  Positive charged surface: 549.171  Negative charged surface: 233.358  Volume: 420.375
  Hydrophobic surface: 669.257  Hydrophilic surface: 113.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.